USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD Set 1.1: A 10 THR OG1 : rot 180:sc= 0.941 USER MOD Set 1.2: A 12 SER OG : rot -103:sc= 0.921 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= -0.959 USER MOD Single : A 1 CYS N :NH3+ 144:sc= 0.938 (180deg=0.221) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.218 -1.831 -0.360 1.00 0.00 N ATOM 2 CA CYS A 1 -1.442 -1.152 0.056 1.00 0.00 C ATOM 3 C CYS A 1 -2.510 -2.212 0.384 1.00 0.00 C ATOM 4 O CYS A 1 -2.418 -3.360 -0.038 1.00 0.00 O ATOM 5 CB CYS A 1 -1.900 -0.192 -1.057 1.00 0.00 C ATOM 6 SG CYS A 1 -0.601 0.520 -2.092 1.00 0.00 S ATOM 0 H3 CYS A 1 0.248 -1.279 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.270 -0.555 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.597 -0.726 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.455 0.625 -0.596 1.00 0.00 H new ATOM 11 N THR A 2 -3.548 -1.819 1.118 1.00 0.00 N ATOM 12 CA THR A 2 -4.686 -2.656 1.472 1.00 0.00 C ATOM 13 C THR A 2 -5.802 -2.577 0.418 1.00 0.00 C ATOM 14 O THR A 2 -5.800 -1.703 -0.454 1.00 0.00 O ATOM 15 CB THR A 2 -5.299 -2.348 2.850 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.566 -0.974 2.965 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.424 -2.783 4.018 1.00 0.00 C ATOM 0 H THR A 2 -3.620 -0.874 1.495 1.00 0.00 H new ATOM 0 HA THR A 2 -4.269 -3.662 1.513 1.00 0.00 H new ATOM 0 HB THR A 2 -6.220 -2.928 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.957 -0.789 3.844 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.920 -2.534 4.956 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.260 -3.859 3.969 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.465 -2.267 3.966 1.00 0.00 H new ATOM 25 N LYS A 3 -6.769 -3.495 0.497 1.00 0.00 N ATOM 26 CA LYS A 3 -7.916 -3.575 -0.420 1.00 0.00 C ATOM 27 C LYS A 3 -8.990 -2.509 -0.153 1.00 0.00 C ATOM 28 O LYS A 3 -10.177 -2.733 -0.373 1.00 0.00 O ATOM 29 CB LYS A 3 -8.501 -4.990 -0.449 1.00 0.00 C ATOM 30 CG LYS A 3 -8.066 -5.737 -1.729 1.00 0.00 C ATOM 31 CD LYS A 3 -7.043 -6.845 -1.450 1.00 0.00 C ATOM 32 CE LYS A 3 -5.633 -6.269 -1.265 1.00 0.00 C ATOM 33 NZ LYS A 3 -4.599 -7.328 -1.372 1.00 0.00 N ATOM 0 H LYS A 3 -6.779 -4.220 1.214 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.531 -3.350 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.171 -5.543 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.589 -4.940 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.944 -6.171 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.639 -5.023 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.334 -7.394 -0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.042 -7.558 -2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.450 -5.502 -2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.561 -5.784 -0.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.657 -6.907 -1.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.761 -8.047 -0.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.654 -7.773 -2.310 1.00 0.00 H new ATOM 47 N SER A 4 -8.560 -1.341 0.305 1.00 0.00 N ATOM 48 CA SER A 4 -9.435 -0.197 0.583 1.00 0.00 C ATOM 49 C SER A 4 -9.427 0.856 -0.539 1.00 0.00 C ATOM 50 O SER A 4 -8.609 0.778 -1.462 1.00 0.00 O ATOM 51 CB SER A 4 -9.021 0.449 1.905 1.00 0.00 C ATOM 52 OG SER A 4 -7.966 1.356 1.684 1.00 0.00 O ATOM 0 H SER A 4 -7.576 -1.153 0.499 1.00 0.00 H new ATOM 0 HA SER A 4 -10.454 -0.579 0.646 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.871 0.967 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.710 -0.319 2.614 1.00 0.00 H new ATOM 0 HG SER A 4 -7.706 1.768 2.534 1.00 0.00 H new ATOM 58 N ILE A 5 -10.321 1.837 -0.420 1.00 0.00 N ATOM 59 CA ILE A 5 -10.547 3.019 -1.263 1.00 0.00 C ATOM 60 C ILE A 5 -10.734 4.323 -0.454 1.00 0.00 C ATOM 61 O ILE A 5 -11.808 4.516 0.124 1.00 0.00 O ATOM 62 CB ILE A 5 -11.714 2.802 -2.262 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.548 1.555 -3.155 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.894 4.059 -3.132 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.660 1.307 -4.186 1.00 0.00 C ATOM 0 H ILE A 5 -10.981 1.824 0.357 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.631 3.147 -1.840 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.606 2.624 -1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.600 1.638 -3.687 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.477 0.679 -2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.715 3.902 -3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.119 4.914 -2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.976 4.252 -3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.435 0.404 -4.754 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.613 1.183 -3.671 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.722 2.157 -4.865 1.00 0.00 H new ATOM 77 N PRO A 6 -9.739 5.230 -0.383 1.00 0.00 N ATOM 78 CA PRO A 6 -8.424 5.153 -1.015 1.00 0.00 C ATOM 79 C PRO A 6 -7.403 4.153 -0.417 1.00 0.00 C ATOM 80 O PRO A 6 -7.213 4.237 0.794 1.00 0.00 O ATOM 81 CB PRO A 6 -7.895 6.591 -0.967 1.00 0.00 C ATOM 82 CG PRO A 6 -8.584 7.255 0.223 1.00 0.00 C ATOM 83 CD PRO A 6 -9.886 6.474 0.367 1.00 0.00 C ATOM 0 HA PRO A 6 -8.547 4.745 -2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.812 6.604 -0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.120 7.120 -1.893 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.976 7.190 1.125 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.770 8.313 0.039 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.094 6.266 1.417 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.725 7.055 -0.015 1.00 0.00 H new ATOM 91 N PRO A 7 -6.721 3.240 -1.147 1.00 0.00 N ATOM 92 CA PRO A 7 -5.769 2.336 -0.504 1.00 0.00 C ATOM 93 C PRO A 7 -4.579 3.109 0.089 1.00 0.00 C ATOM 94 O PRO A 7 -4.062 4.027 -0.541 1.00 0.00 O ATOM 95 CB PRO A 7 -5.251 1.408 -1.612 1.00 0.00 C ATOM 96 CG PRO A 7 -5.733 1.987 -2.941 1.00 0.00 C ATOM 97 CD PRO A 7 -6.837 2.973 -2.581 1.00 0.00 C ATOM 0 HA PRO A 7 -6.251 1.794 0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.163 1.350 -1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.628 0.395 -1.474 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.920 2.485 -3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.107 1.202 -3.598 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.733 3.894 -3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.817 2.558 -2.818 1.00 0.00 H new ATOM 105 N ILE A 8 -4.128 2.728 1.285 1.00 0.00 N ATOM 106 CA ILE A 8 -2.965 3.345 1.948 1.00 0.00 C ATOM 107 C ILE A 8 -1.713 2.457 1.856 1.00 0.00 C ATOM 108 O ILE A 8 -1.793 1.290 2.220 1.00 0.00 O ATOM 109 CB ILE A 8 -3.312 3.809 3.379 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.782 4.275 3.439 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.367 4.913 3.895 1.00 0.00 C ATOM 112 CD1 ILE A 8 -5.012 5.409 4.444 1.00 0.00 C ATOM 0 H ILE A 8 -4.557 1.979 1.829 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.705 4.253 1.403 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.175 2.953 4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.093 4.607 2.448 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.415 3.428 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.659 5.199 4.905 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.343 4.540 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.430 5.781 3.239 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.065 5.692 4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.731 5.073 5.442 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.404 6.270 4.167 1.00 0.00 H new ATOM 124 N CYS A 9 -0.604 3.005 1.353 1.00 0.00 N ATOM 125 CA CYS A 9 0.718 2.412 1.088 1.00 0.00 C ATOM 126 C CYS A 9 1.940 2.869 1.921 1.00 0.00 C ATOM 127 O CYS A 9 2.111 4.071 2.110 1.00 0.00 O ATOM 128 CB CYS A 9 0.982 2.578 -0.417 1.00 0.00 C ATOM 129 SG CYS A 9 -0.404 2.463 -1.572 1.00 0.00 S ATOM 0 H CYS A 9 -0.607 3.990 1.090 1.00 0.00 H new ATOM 0 HA CYS A 9 0.636 1.378 1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.451 3.551 -0.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.714 1.825 -0.707 1.00 0.00 H new ATOM 134 N THR A 10 2.812 1.988 2.412 1.00 0.00 N ATOM 135 CA THR A 10 4.023 2.349 3.156 1.00 0.00 C ATOM 136 C THR A 10 5.125 2.804 2.187 1.00 0.00 C ATOM 137 O THR A 10 5.058 2.543 0.990 1.00 0.00 O ATOM 138 CB THR A 10 4.469 1.218 4.095 1.00 0.00 C ATOM 139 OG1 THR A 10 4.706 0.069 3.323 1.00 0.00 O ATOM 140 CG2 THR A 10 3.510 0.840 5.221 1.00 0.00 C ATOM 0 H THR A 10 2.695 0.981 2.302 1.00 0.00 H new ATOM 0 HA THR A 10 3.799 3.195 3.806 1.00 0.00 H new ATOM 0 HB THR A 10 5.355 1.608 4.596 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.994 -0.664 3.907 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.942 0.031 5.810 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.342 1.706 5.862 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.561 0.513 4.796 1.00 0.00 H new ATOM 148 N LYS A 11 6.157 3.479 2.708 1.00 0.00 N ATOM 149 CA LYS A 11 7.287 3.989 1.920 1.00 0.00 C ATOM 150 C LYS A 11 8.331 2.906 1.633 1.00 0.00 C ATOM 151 O LYS A 11 9.531 3.177 1.648 1.00 0.00 O ATOM 152 CB LYS A 11 7.948 5.175 2.652 1.00 0.00 C ATOM 153 CG LYS A 11 6.893 6.240 2.990 1.00 0.00 C ATOM 154 CD LYS A 11 7.336 7.321 3.978 1.00 0.00 C ATOM 155 CE LYS A 11 7.446 6.762 5.410 1.00 0.00 C ATOM 156 NZ LYS A 11 6.970 7.729 6.431 1.00 0.00 N ATOM 0 H LYS A 11 6.232 3.690 3.703 1.00 0.00 H new ATOM 0 HA LYS A 11 6.890 4.321 0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.430 4.826 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.728 5.610 2.027 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.583 6.725 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.015 5.739 3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.300 7.726 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.623 8.146 3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.865 5.843 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.484 6.500 5.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.063 7.309 7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.541 8.597 6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.972 7.960 6.252 1.00 0.00 H new ATOM 170 N SER A 12 7.839 1.703 1.368 1.00 0.00 N ATOM 171 CA SER A 12 8.560 0.478 1.016 1.00 0.00 C ATOM 172 C SER A 12 8.505 0.258 -0.513 1.00 0.00 C ATOM 173 O SER A 12 7.566 0.729 -1.157 1.00 0.00 O ATOM 174 CB SER A 12 7.969 -0.701 1.798 1.00 0.00 C ATOM 175 OG SER A 12 6.593 -0.836 1.503 1.00 0.00 O ATOM 0 H SER A 12 6.832 1.541 1.395 1.00 0.00 H new ATOM 0 HA SER A 12 9.611 0.564 1.291 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.496 -1.620 1.541 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.106 -0.544 2.868 1.00 0.00 H new ATOM 0 HG SER A 12 6.063 -0.472 2.242 1.00 0.00 H new ATOM 181 N ILE A 13 9.478 -0.452 -1.088 1.00 0.00 N ATOM 182 CA ILE A 13 9.640 -0.825 -2.499 1.00 0.00 C ATOM 183 C ILE A 13 9.696 -2.342 -2.825 1.00 0.00 C ATOM 184 O ILE A 13 10.677 -2.999 -2.487 1.00 0.00 O ATOM 185 CB ILE A 13 10.835 -0.105 -3.172 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.712 1.440 -3.170 1.00 0.00 C ATOM 187 CG2 ILE A 13 11.049 -0.587 -4.616 1.00 0.00 C ATOM 188 CD1 ILE A 13 9.310 1.993 -3.463 1.00 0.00 C ATOM 0 H ILE A 13 10.247 -0.816 -0.525 1.00 0.00 H new ATOM 0 HA ILE A 13 8.699 -0.477 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 13 11.698 -0.370 -2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.034 1.811 -2.197 1.00 0.00 H new ATOM 0 HG13 ILE A 13 11.404 1.843 -3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.896 -0.059 -5.054 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.250 -1.658 -4.616 1.00 0.00 H new ATOM 0 HG23 ILE A 13 10.153 -0.386 -5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.336 3.082 -3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.987 1.661 -4.450 1.00 0.00 H new ATOM 0 HD13 ILE A 13 8.611 1.629 -2.710 1.00 0.00 H new ATOM 200 N PRO A 14 8.672 -2.921 -3.469 1.00 0.00 N ATOM 201 CA PRO A 14 7.460 -2.255 -3.930 1.00 0.00 C ATOM 202 C PRO A 14 6.498 -1.934 -2.765 1.00 0.00 C ATOM 203 O PRO A 14 6.321 -2.815 -1.928 1.00 0.00 O ATOM 204 CB PRO A 14 6.886 -3.142 -5.036 1.00 0.00 C ATOM 205 CG PRO A 14 7.460 -4.536 -4.755 1.00 0.00 C ATOM 206 CD PRO A 14 8.652 -4.332 -3.815 1.00 0.00 C ATOM 0 HA PRO A 14 7.659 -1.267 -4.344 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.796 -3.150 -5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.180 -2.784 -6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.709 -5.180 -4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.773 -5.021 -5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.551 -4.948 -2.922 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.583 -4.625 -4.301 1.00 0.00 H new ATOM 214 N PRO A 15 5.853 -0.748 -2.664 1.00 0.00 N ATOM 215 CA PRO A 15 4.925 -0.479 -1.570 1.00 0.00 C ATOM 216 C PRO A 15 3.698 -1.398 -1.636 1.00 0.00 C ATOM 217 O PRO A 15 3.217 -1.749 -2.719 1.00 0.00 O ATOM 218 CB PRO A 15 4.458 0.968 -1.765 1.00 0.00 C ATOM 219 CG PRO A 15 4.824 1.317 -3.205 1.00 0.00 C ATOM 220 CD PRO A 15 5.977 0.395 -3.562 1.00 0.00 C ATOM 0 HA PRO A 15 5.414 -0.647 -0.610 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.385 1.061 -1.598 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.950 1.639 -1.060 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.977 1.164 -3.874 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.116 2.364 -3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.922 0.083 -4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.936 0.896 -3.430 1.00 0.00 H new ATOM 228 N ILE A 16 3.201 -1.778 -0.469 1.00 0.00 N ATOM 229 CA ILE A 16 2.056 -2.658 -0.251 1.00 0.00 C ATOM 230 C ILE A 16 0.878 -1.899 0.383 1.00 0.00 C ATOM 231 O ILE A 16 0.977 -1.399 1.494 1.00 0.00 O ATOM 232 CB ILE A 16 2.460 -3.845 0.667 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.582 -4.735 0.088 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.242 -4.635 1.163 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.465 -5.474 1.100 1.00 0.00 C ATOM 0 H ILE A 16 3.611 -1.461 0.410 1.00 0.00 H new ATOM 0 HA ILE A 16 1.739 -3.036 -1.223 1.00 0.00 H new ATOM 0 HB ILE A 16 2.911 -3.394 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.125 -5.475 -0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.225 -4.111 -0.533 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.575 -5.454 1.801 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.587 -3.975 1.732 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.697 -5.038 0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.212 -6.063 0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.964 -4.750 1.744 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.847 -6.135 1.708 1.00 0.00 H new